Computational Studies of 4-Formylpyridinethiosemicarbazone and Structural and Biological Studies of Its Ni(II) and Cu(II) Complexes

IF 1.1 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Heteroatom Chemistry Pub Date : 2019-03-03 DOI:10.1155/2019/3507837

Mydhili P. Sripathi, Sireesha Berely, C. V. Ramana Reddy

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引用次数: 6

Abstract

To understand the stability, chelation behaviour, and biological activity of 4-Formylpyridinethiosemicarbazone (H4FPT), it is important to recognize its interactive geometry. Hence, computational studies on geometrically optimized structures of thione and thiol forms of H4FPT were performed. Binary metal complexes of the ligand, H4FPT (L) with the Ni(II) and Cu(II) metal ions (M), were synthesized and characterized by various spectroanalytical techniques as elemental analysis, molar conductance, magnetic susceptibility measurements, LC-MS, TGA, IR, UV-Visible, ESR, and powder XRD. Elemental analysis, LC-MS, and TGA studies indicate 1:2 (ML2) composition for mononuclear Ni(II) complex and 1:1 (ML) composition for dinuclear Cu(II) complex. Electronic absorption titrations, fluorescence quenching studies, and viscosity measurements suggest intercalative mode of binding of the complexes with calf thymus DNA (CT-DNA). These complexes also promote hydrolytic cleavage of plasmid pBR322. The ligand (H4FPT) and its complexes showed moderate-to-good activity against Gram-positive and Gram-negative bacterial strains. The DPPH radical scavenging studies showed antioxidant nature of both complexes.

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4-甲酰基吡啶乙硫代氨基脲的计算研究及其Ni(II)和Cu(II)配合物的结构和生物学研究

为了了解4-甲酰基吡啶缩氨基脲（H4FPT）的稳定性、螯合行为和生物活性，认识其相互作用的几何结构是重要的。因此，对H4FPT的硫酮和硫醇形式的几何优化结构进行了计算研究。合成了配体H4FPT（L）与Ni（II）和Cu（II）金属离子（M）的二元金属配合物，并通过元素分析、摩尔电导、磁化率测量、LC-MS、TGA、IR、UV-Visible、ESR和粉末XRD等多种光谱分析技术对其进行了表征。元素分析、LC-MS和TGA研究表明，单核Ni（II）络合物的组成为1:2（ML2），双核Cu（II）配合物的组成为1:1（ML）。电子吸收滴定、荧光猝灭研究和粘度测量表明复合物与小牛胸腺DNA（CT-DNA）的嵌入结合模式。这些复合物还促进质粒pBR322的水解切割。配体（H4FPT）及其配合物对革兰氏阳性和革兰氏阴性菌株显示出中等至良好的活性。DPPH自由基清除研究表明，这两种复合物都具有抗氧化性质。

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来源期刊

Heteroatom Chemistry 化学-化学综合

CiteScore

1.20

自引率

0.00%

发文量

审稿时长

6 months

期刊介绍： Heteroatom Chemistry brings together a broad, interdisciplinary group of chemists who work with compounds containing main-group elements of groups 13 through 17 of the Periodic Table, and certain other related elements. The fundamental reactivity under investigation should, in all cases, be concentrated about the heteroatoms. It does not matter whether the compounds being studied are acyclic or cyclic; saturated or unsaturated; monomeric, polymeric or solid state in nature; inorganic, organic, or naturally occurring, so long as the heteroatom is playing an essential role. Computational, experimental, and combined studies are equally welcome. Subject areas include (but are by no means limited to): -Reactivity about heteroatoms for accessing new products or synthetic pathways -Unusual valency main-group element compounds and their properties -Highly strained (e.g. bridged) main-group element compounds and their properties -Photochemical or thermal cleavage of heteroatom bonds and the resulting reactivity -Uncommon and structurally interesting heteroatom-containing species (including those containing multiple bonds and catenation) -Stereochemistry of compounds due to the presence of heteroatoms -Neighboring group effects of heteroatoms on the properties of compounds -Main-group element compounds as analogues of transition metal compounds -Variations and new results from established and named reactions (including Wittig, Kabachnik–Fields, Pudovik, Arbuzov, Hirao, and Mitsunobu) -Catalysis and green syntheses enabled by heteroatoms and their chemistry -Applications of compounds where the heteroatom plays a critical role. In addition to original research articles on heteroatom chemistry, the journal welcomes focused review articles that examine the state of the art, identify emerging trends, and suggest future directions for developing fields.